(1S,4R,6R,14R,18R)-14-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-18-[7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-cyclohexyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-cyclopropyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-methoxyethoxy)-2-[3-(2-methylpropyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid

C184H244Cl3N15O36S — CID 157409769

IUPAC(1S,4R,6R,14R,18R)-14-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-18-[7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-cyclohexyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-cyclopropyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-methoxyethoxy)-2-[3-(2-methylpropyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid
SMILESCC(C)Nc1nc(-c2cc(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)O)C[C@H]5CCCCCCC[C@H](CC(=O)OC5C[C@@H]6C[C@@H]6C5)C(=O)N4C3)c3ccc(OCCN4CCOCC4)cc3n2)cs1.CC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(-n3ccc(CC(C)C)n3)nc3c(Cl)c(OCCOC)ccc23)CN1C(=O)[C@@H](CC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)O.CC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(C3CC3)nc3c(Cl)c(OCCN4CCOCC4)ccc23)CN1C(=O)[C@@H](CC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)O.CC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(C3CCCCC3)nc3c(Cl)c(OCCN4CCOCC4)ccc23)CN1C(=O)[C@@H](CC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)O
InChIInChI=1S/C48H63N5O9S.C47H64ClN3O9.C45H59ClN4O9.C44H58ClN3O9/c1-29(2)49-47-51-40(28-63-47)39-24-43(37-11-10-34(22-38(37)50-39)60-17-14-52-12-15-59-16-13-52)61-36-23-41-42(54)26-48(46(57)58)25-33(48)9-7-5-3-4-6-8-30(45(56)53(41)27-36)21-44(55)62-35-19-31-18-32(31)20-35;1-5-31-25-47(31,45(55)56)26-38(52)37-22-33(27-51(37)44(54)35(46(2,3)4)23-41(53)60-32-20-29-19-30(29)21-32)59-40-24-36(28-9-7-6-8-10-28)49-43-34(40)11-12-39(42(43)48)58-18-15-50-13-16-57-17-14-50;1-8-28-22-45(28,43(54)55)23-35(51)34-19-31(24-49(34)42(53)33(44(4,5)6)20-39(52)59-30-17-26-16-27(26)18-30)58-37-21-38(50-12-11-29(48-50)15-25(2)3)47-41-32(37)9-10-36(40(41)46)57-14-13-56-7;1-5-28-22-44(28,42(52)53)23-35(49)34-19-30(24-48(34)41(51)32(43(2,3)4)20-38(50)57-29-17-26-16-27(26)18-29)56-37-21-33(25-6-7-25)46-40-31(37)8-9-36(39(40)45)55-15-12-47-10-13-54-14-11-47/h10-11,22,24,28-33,35-36,41H,3-9,12-21,23,25-27H2,1-2H3,(H,49,51)(H,57,58);11-12,24,28-33,35,37H,5-10,13-23,25-27H2,1-4H3,(H,55,56);9-12,21,25-28,30-31,33-34H,8,13-20,22-24H2,1-7H3,(H,54,55);8-9,21,25-30,32,34H,5-7,10-20,22-24H2,1-4H3,(H,52,53)/t30-,31-,32+,33-,35?,36-,41+,48-;29-,30+,31-,32?,33-,35-,37+,47-;26-,27+,28-,30?,31-,33-,34+,45-;26-,27+,28-,29?,30-,32-,34+,44-/m1111/s1
InChIKeyBODGCTSJPUNHFM-JCVLPLLGSA-N
MW3380.47 g/mol
LogP29.41
Rot. Bonds63

About (1S,4R,6R,14R,18R)-14-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-18-[7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-cyclohexyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-cyclopropyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-methoxyethoxy)-2-[3-(2-methylpropyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid

(1S,4R,6R,14R,18R)-14-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-18-[7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-cyclohexyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-cyclopropyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-methoxyethoxy)-2-[3-(2-methylpropyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid (PubChem CID 157409769) has the molecular formula C184H244Cl3N15O36S and a molecular weight of 3380.47 g/mol. Its IUPAC name is (1S,4R,6R,14R,18R)-14-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-18-[7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-cyclohexyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-cyclopropyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-methoxyethoxy)-2-[3-(2-methylpropyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,4R,6R,14R,18R)-14-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-18-[7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-cyclohexyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-cyclopropyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-methoxyethoxy)-2-[3-(2-methylpropyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid
PubChem CID157409769
Molecular FormulaC184H244Cl3N15O36S
Molecular Weight3380.47 g/mol
Exact Mass3376.65
IUPAC Name(1S,4R,6R,14R,18R)-14-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-18-[7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-cyclohexyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-cyclopropyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-methoxyethoxy)-2-[3-(2-methylpropyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid
SMILESCC(C)Nc1nc(-c2cc(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)O)C[C@H]5CCCCCCC[C@H](CC(=O)OC5C[C@@H]6C[C@@H]6C5)C(=O)N4C3)c3ccc(OCCN4CCOCC4)cc3n2)cs1.CC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(-n3ccc(CC(C)C)n3)nc3c(Cl)c(OCCOC)ccc23)CN1C(=O)[C@@H](CC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)O.CC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(C3CC3)nc3c(Cl)c(OCCN4CCOCC4)ccc23)CN1C(=O)[C@@H](CC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)O.CC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(C3CCCCC3)nc3c(Cl)c(OCCN4CCOCC4)ccc23)CN1C(=O)[C@@H](CC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)O
InChIInChI=1S/C48H63N5O9S.C47H64ClN3O9.C45H59ClN4O9.C44H58ClN3O9/c1-29(2)49-47-51-40(28-63-47)39-24-43(37-11-10-34(22-38(37)50-39)60-17-14-52-12-15-59-16-13-52)61-36-23-41-42(54)26-48(46(57)58)25-33(48)9-7-5-3-4-6-8-30(45(56)53(41)27-36)21-44(55)62-35-19-31-18-32(31)20-35;1-5-31-25-47(31,45(55)56)26-38(52)37-22-33(27-51(37)44(54)35(46(2,3)4)23-41(53)60-32-20-29-19-30(29)21-32)59-40-24-36(28-9-7-6-8-10-28)49-43-34(40)11-12-39(42(43)48)58-18-15-50-13-16-57-17-14-50;1-8-28-22-45(28,43(54)55)23-35(51)34-19-31(24-49(34)42(53)33(44(4,5)6)20-39(52)59-30-17-26-16-27(26)18-30)58-37-21-38(50-12-11-29(48-50)15-25(2)3)47-41-32(37)9-10-36(40(41)46)57-14-13-56-7;1-5-28-22-44(28,42(52)53)23-35(49)34-19-30(24-48(34)41(51)32(43(2,3)4)20-38(50)57-29-17-26-16-27(26)18-29)56-37-21-33(25-6-7-25)46-40-31(37)8-9-36(39(40)45)55-15-12-47-10-13-54-14-11-47/h10-11,22,24,28-33,35-36,41H,3-9,12-21,23,25-27H2,1-2H3,(H,49,51)(H,57,58);11-12,24,28-33,35,37H,5-10,13-23,25-27H2,1-4H3,(H,55,56);9-12,21,25-28,30-31,33-34H,8,13-20,22-24H2,1-7H3,(H,54,55);8-9,21,25-30,32,34H,5-7,10-20,22-24H2,1-4H3,(H,52,53)/t30-,31-,32+,33-,35?,36-,41+,48-;29-,30+,31-,32?,33-,35-,37+,47-;26-,27+,28-,30?,31-,33-,34+,45-;26-,27+,28-,29?,30-,32-,34+,44-/m1111/s1
InChIKeyBODGCTSJPUNHFM-JCVLPLLGSA-N
XLogP29.41
TPSA618.70 Ų
H-Bond Donors5
H-Bond Acceptors44
Rotatable Bonds63
Heavy Atoms239
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003380.47
LogP ≤ 529.41
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1044

Analyze (1S,4R,6R,14R,18R)-14-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-18-[7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-cyclohexyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-cyclopropyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-methoxyethoxy)-2-[3-(2-methylpropyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,6R,14R,18R)-14-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-18-[7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-cyclohexyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-cyclopropyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-methoxyethoxy)-2-[3-(2-methylpropyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid?
The IUPAC name of (1S,4R,6R,14R,18R)-14-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-18-[7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-cyclohexyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-cyclopropyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-methoxyethoxy)-2-[3-(2-methylpropyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid (CID 157409769) is (1S,4R,6R,14R,18R)-14-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-18-[7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-cyclohexyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-cyclopropyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-methoxyethoxy)-2-[3-(2-methylpropyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for (1S,4R,6R,14R,18R)-14-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-18-[7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-cyclohexyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-cyclopropyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-methoxyethoxy)-2-[3-(2-methylpropyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid?
The canonical SMILES for (1S,4R,6R,14R,18R)-14-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-18-[7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-cyclohexyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-cyclopropyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-methoxyethoxy)-2-[3-(2-methylpropyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid is CC(C)Nc1nc(-c2cc(O[C@@H]3C[C@H]4C(=O)C[C@]5(C(=O)O)C[C@H]5CCCCCCC[C@H](CC(=O)OC5C[C@@H]6C[C@@H]6C5)C(=O)N4C3)c3ccc(OCCN4CCOCC4)cc3n2)cs1.CC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(-n3ccc(CC(C)C)n3)nc3c(Cl)c(OCCOC)ccc23)CN1C(=O)[C@@H](CC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)O.CC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(C3CC3)nc3c(Cl)c(OCCN4CCOCC4)ccc23)CN1C(=O)[C@@H](CC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)O.CC[C@@H]1C[C@]1(CC(=O)[C@@H]1C[C@@H](Oc2cc(C3CCCCC3)nc3c(Cl)c(OCCN4CCOCC4)ccc23)CN1C(=O)[C@@H](CC(=O)OC1C[C@@H]2C[C@@H]2C1)C(C)(C)C)C(=O)O.
What is the InChIKey of (1S,4R,6R,14R,18R)-14-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-18-[7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-cyclohexyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-cyclopropyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-methoxyethoxy)-2-[3-(2-methylpropyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid?
The InChIKey is BODGCTSJPUNHFM-JCVLPLLGSA-N. The full InChI is InChI=1S/C48H63N5O9S.C47H64ClN3O9.C45H59ClN4O9.C44H58ClN3O9/c1-29(2)49-47-51-40(28-63-47)39-24-43(37-11-10-34(22-38(37)50-39)60-17-14-52-12-15-59-16-13-52)61-36-23-41-42(54)26-48(46(57)58)25-33(48)9-7-5-3-4-6-8-30(45(56)53(41)27-36)21-44(55)62-35-19-31-18-32(31)20-35;1-5-31-25-47(31,45(55)56)26-38(52)37-22-33(27-51(37)44(54)35(46(2,3)4)23-41(53)60-32-20-29-19-30(29)21-32)59-40-24-36(28-9-7-6-8-10-28)49-43-34(40)11-12-39(42(43)48)58-18-15-50-13-16-57-17-14-50;1-8-28-22-45(28,43(54)55)23-35(51)34-19-31(24-49(34)42(53)33(44(4,5)6)20-39(52)59-30-17-26-16-27(26)18-30)58-37-21-38(50-12-11-29(48-50)15-25(2)3)47-41-32(37)9-10-36(40(41)46)57-14-13-56-7;1-5-28-22-44(28,42(52)53)23-35(49)34-19-30(24-48(34)41(51)32(43(2,3)4)20-38(50)57-29-17-26-16-27(26)18-29)56-37-21-33(25-6-7-25)46-40-31(37)8-9-36(39(40)45)55-15-12-47-10-13-54-14-11-47/h10-11,22,24,28-33,35-36,41H,3-9,12-21,23,25-27H2,1-2H3,(H,49,51)(H,57,58);11-12,24,28-33,35,37H,5-10,13-23,25-27H2,1-4H3,(H,55,56);9-12,21,25-28,30-31,33-34H,8,13-20,22-24H2,1-7H3,(H,54,55);8-9,21,25-30,32,34H,5-7,10-20,22-24H2,1-4H3,(H,52,53)/t30-,31-,32+,33-,35?,36-,41+,48-;29-,30+,31-,32?,33-,35-,37+,47-;26-,27+,28-,30?,31-,33-,34+,45-;26-,27+,28-,29?,30-,32-,34+,44-/m1111/s1.
What are the key properties of (1S,4R,6R,14R,18R)-14-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-18-[7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-cyclohexyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-cyclopropyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-methoxyethoxy)-2-[3-(2-methylpropyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid?
(1S,4R,6R,14R,18R)-14-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-18-[7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-cyclohexyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-cyclopropyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-methoxyethoxy)-2-[3-(2-methylpropyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid has a molecular weight of 3380.47 g/mol, XLogP of 29.41, 63 rotatable bonds, 5 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6R,14R,18R)-14-[2-[[(1R,5S)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-18-[7-(2-morpholin-4-ylethoxy)-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-16-azatricyclo[14.3.0.04,6]nonadecane-4-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-cyclohexyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-2-cyclopropyl-7-(2-morpholin-4-ylethoxy)quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid;trans-(1R,2R)-1-[2-[(2S,4R)-1-[(2S)-2-[2-[[(1S,5R)-3-bicyclo[3.1.0]hexanyl]oxy]-2-oxoethyl]-3,3-dimethylbutanoyl]-4-[8-chloro-7-(2-methoxyethoxy)-2-[3-(2-methylpropyl)pyrazol-1-yl]quinolin-4-yl]oxypyrrolidin-2-yl]-2-oxoethyl]-2-ethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 157409769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).